Compound information
- Natural Products
- ZC2420003
- Molecular Formula
- C17H17NO2
- Molecular Weight
- 267.125928784 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enamide
- InChI
- InChI=1S/C17H17NO2/c1-4-17(19)18-14-5-7-15(8-6-14)20-16-10-12(2)9-13(3)11-16/h4-11H,1H2,2-3H3,(H,18,19)
- InChI Key
- HWMMCTJYEDTRKF-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Oc2cc(C)cc(C)c2)cc1
- Source
- ZINC001338393749
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.381 |
| LogS | -5.458 | LogD | 3.921 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.961 | Pgp substrate | 0.023 |
| HIA | 0.971 | F20 % | 0.98 |
| F30 % | 0.363 | Caco-2 | -4.724 |
| MDCK | -5.138 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.938 | PPB | 98.036 |
| VD | 0.945 | Fu | 2.05 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.664 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.741 |
| CYP2C9 substrate | 0.971 | CYP2D6 inhibitor | 0.707 |
| CYP2D6 substrate | 0.806 | CYP2E1 substrate | 0.715 |
| CYP3A4 inhibitor | 0.674 | CYP3A4 substrate | 0.557 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.596 | CL | 9.578 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.199 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.649 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.622 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.833 | Respiratory Toxicity | 0.026 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.366 | IGC50 | 4.361 |
| LC50FM | 6.374 | LC50DM | 6.047 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.831 | NR-Aromatase | 0.66 |
| NR-ER | 0.776 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.857 | SR-ARE | 0.845 |
| SR-ATAD5 | 0.711 | SR-HSE | 0.269 |
| SR-MMP | 0.848 | SR-p53 | 0.792 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.